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Nonadiabatic Coupling sentence examples within Strong Nonadiabatic Coupling



Efficient Photoexcited Charge Separation at the Interface of a Novel 0D/2D Heterojunction: A Time-Dependent Ultrafast Dynamic Study.


Dynamic signature of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states.

Nonadiabatic Coupling sentence examples within Order Nonadiabatic Coupling



NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings.


Fewest switches surface hopping with Baeck-An couplings

Nonadiabatic Coupling sentence examples within Exciton Nonadiabatic Coupling



Polaron-dressing phonons drive exciton dynamics in two-dimensional metal-halide perovskites


Electron-phonon couplings inherent in polarons drive exciton dynamics in two-dimensional metal-halide perovskites.



Nonadiabatic Coupling sentence examples within Stronger Nonadiabatic Coupling



Crystal Symmetry and Static Electron Correlation Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites.


Impact of Organic Spacers on the Carrier Dynamics in 2D Hybrid Lead-Halide Perovskites

Nonadiabatic Coupling sentence examples within Reduced Nonadiabatic Coupling



Efficient passivation of DY center in CH3NH3PbBr3 by chlorine: Quantum molecular dynamics


Time-Domain Ab Initio Insights into the Reduced Nonradiative Electron-Hole Recombination in ReSe2/MoS2 van der Waals Heterostructure.

Nonadiabatic Coupling sentence examples within nonadiabatic coupling matrix



Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs).


Exploring the Franck–Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways†

Nonadiabatic Coupling sentence examples within nonadiabatic coupling vector



A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods.


Nonadiabatic couplings from a variational excited state method based on constrained DFT.

Nonadiabatic Coupling sentence examples within nonadiabatic coupling term



Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections.


Surface hopping simulations on photoexcitation dynamics of conjugated polymer

Nonadiabatic Coupling sentence examples within nonadiabatic coupling calculation



Machine Learning Approach to Calculate Electronic Couplings between Quasi-diabatic Molecular Orbitals: The Case of DNA


A Machine Learning Approach to Calculate Electronic Couplings between Quasi-Diabatic Molecular Orbitals: The Case of DNA


Machine learning enables long time scale molecular photodynamics simulations† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc01742a



Tracing charge transfer in argon dimers by XUV-pump IR-probe experiments at FLASH.



Impurity Effects on Excited-State Dynamics of Conjugated Polymers



Photofragment spin-polarization measurements via magnetization quantum beats: dynamics of DI photodissociation.



Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method.



Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes.



Modeling Electron Injection at Semiconductor–Molecule Interfaces using First-Principles Dynamics Simulation: Effects of Nonadiabatic Coupling, Self-energy, and Surface Models



Synthesis, electronic spectroscopy and photochemistry of methacrolein oxide: A four carbon unsaturated Criegee intermediate from isoprene ozonolysis.



Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder.



The all configuration mean energy multiconfiguration self-consistent-field method. I. Equal configuration weights



Dynamic exciton localisation in a pyrene-BODIPY-pyrene dye conjugate.



Coulomb Explosion Imaging for the Visualization of a Conical Intersection.



Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol.



Subspace Surface Hopping with Size-Independent Dynamics.



Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings.



Ultrafast dynamics of water molecules excited to electronic F̃ states: A time-resolved photoelectron spectroscopy study



Adiabatic and nonadiabatic energy dissipation during scattering of vibrationally excited CO from Au(111)



Monitoring of Nonadiabatic Effects in Individual Chromophores by Femtosecond Double-Pump Single-Molecule Spectroscopy: A Model Study



Quantum State Conversion in Two-Level System Without Rotating-Wave Approximation via Non-Hermitian Shortcuts to Adiabaticity



Adiabatic and Diabatic Investigation of Numerous Electronic States for the Alkali Dimer FrNa.



Two-state diabatic potential energy surfaces of ClH2 based on nonadiabatic couplings with neural networks.



Nonadiabatic scattering of NO off Au3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions



Simulating conical intersection dynamics in the condensed phase with hybrid quantum master equations.



Controlled intramolecular H-transfer in malonaldehyde in the electronic ground state mediated through the conical intersection of 1nπ* and 1ππ* excited electronic states.



Quantum control with quantum light of molecular nonadiabaticity



A symmetry adapted high dimensional neural network representation of electronic friction tensor of adsorbates on metals


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